1-(2-but-1-en-2-yl-4-methyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione

C17H14ClFN4O2 — CID 146612664

IUPAC1-(2-but-1-en-2-yl-4-methyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
SMILESC=C(CC)c1nccc(C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C17H14ClFN4O2/c1-4-8(2)12-13(9(3)5-6-20-12)23-15-10(16(24)22-17(23)25)7-11(19)14(18)21-15/h5-7H,2,4H2,1,3H3,(H,22,24,25)
InChIKeyMKQXPYHHIQBDII-UHFFFAOYSA-N
MW360.78 g/mol
LogP2.99
Rot. Bonds3

About 1-(2-but-1-en-2-yl-4-methyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione

1-(2-but-1-en-2-yl-4-methyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 146612664) has the molecular formula C17H14ClFN4O2 and a molecular weight of 360.78 g/mol. Its IUPAC name is 1-(2-but-1-en-2-yl-4-methyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-but-1-en-2-yl-4-methyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID146612664
Molecular FormulaC17H14ClFN4O2
Molecular Weight360.78 g/mol
Exact Mass360.08
IUPAC Name1-(2-but-1-en-2-yl-4-methyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
SMILESC=C(CC)c1nccc(C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C17H14ClFN4O2/c1-4-8(2)12-13(9(3)5-6-20-12)23-15-10(16(24)22-17(23)25)7-11(19)14(18)21-15/h5-7H,2,4H2,1,3H3,(H,22,24,25)
InChIKeyMKQXPYHHIQBDII-UHFFFAOYSA-N
XLogP2.99
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-but-1-en-2-yl-4-methyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(2-but-1-en-2-yl-4-methyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione (CID 146612664) is 1-(2-but-1-en-2-yl-4-methyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-but-1-en-2-yl-4-methyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-but-1-en-2-yl-4-methyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione is C=C(CC)c1nccc(C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.
What is the InChIKey of 1-(2-but-1-en-2-yl-4-methyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is MKQXPYHHIQBDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O2/c1-4-8(2)12-13(9(3)5-6-20-12)23-15-10(16(24)22-17(23)25)7-11(19)14(18)21-15/h5-7H,2,4H2,1,3H3,(H,22,24,25).
What are the key properties of 1-(2-but-1-en-2-yl-4-methyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
1-(2-but-1-en-2-yl-4-methyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 360.78 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-1-en-2-yl-4-methyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 146612664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).